6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol

C30H45NO3 — CID 129196177

IUPAC6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol
SMILESCCN(CC)CC(CC1(C)C=CC=CC1O)(CC1(C)C=CC=CC1O)CC1(C)C=CC=CC1O
InChIInChI=1S/C30H45NO3/c1-6-31(7-2)23-30(20-27(3)17-11-8-14-24(27)32,21-28(4)18-12-9-15-25(28)33)22-29(5)19-13-10-16-26(29)34/h8-19,24-26,32-34H,6-7,20-23H2,1-5H3
InChIKeySEJMSQXHQOVCIR-UHFFFAOYSA-N
MW467.69 g/mol
LogP4.96
Rot. Bonds10

About 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol

6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 129196177) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID129196177
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Name6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol
SMILESCCN(CC)CC(CC1(C)C=CC=CC1O)(CC1(C)C=CC=CC1O)CC1(C)C=CC=CC1O
InChIInChI=1S/C30H45NO3/c1-6-31(7-2)23-30(20-27(3)17-11-8-14-24(27)32,21-28(4)18-12-9-15-25(28)33)22-29(5)19-13-10-16-26(29)34/h8-19,24-26,32-34H,6-7,20-23H2,1-5H3
InChIKeySEJMSQXHQOVCIR-UHFFFAOYSA-N
XLogP4.96
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.69
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol (CID 129196177) is 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol is CCN(CC)CC(CC1(C)C=CC=CC1O)(CC1(C)C=CC=CC1O)CC1(C)C=CC=CC1O.
What is the InChIKey of 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is SEJMSQXHQOVCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-6-31(7-2)23-30(20-27(3)17-11-8-14-24(27)32,21-28(4)18-12-9-15-25(28)33)22-29(5)19-13-10-16-26(29)34/h8-19,24-26,32-34H,6-7,20-23H2,1-5H3.
What are the key properties of 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol?
6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 467.69 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylaminomethyl)-3-(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)-2-[(6-hydroxy-1-methylcyclohexa-2,4-dien-1-yl)methyl]propyl]-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 129196177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).